3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide

C34H46I2N4O6 — CID 11766124

IUPAC3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3CO)c3c2C(=O)c2ccccc2C3=O)CCCCC1CO.[I-].[I-]
InChIInChI=1S/C34H44N4O6.2HI/c1-37(17-7-5-9-23(37)21-39)19-15-29(41)35-27-13-14-28(32-31(27)33(43)25-11-3-4-12-26(25)34(32)44)36-30(42)16-20-38(2)18-8-6-10-24(38)22-40;;/h3-4,11-14,23-24,39-40H,5-10,15-22H2,1-2H3;2*1H
InChIKeySSJYROHAGDLRNV-UHFFFAOYSA-N
MW860.57 g/mol
LogP-2.89
Rot. Bonds10

About 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide

3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (PubChem CID 11766124) has the molecular formula C34H46I2N4O6 and a molecular weight of 860.57 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
PubChem CID11766124
Molecular FormulaC34H46I2N4O6
Molecular Weight860.57 g/mol
Exact Mass860.15
IUPAC Name3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3CO)c3c2C(=O)c2ccccc2C3=O)CCCCC1CO.[I-].[I-]
InChIInChI=1S/C34H44N4O6.2HI/c1-37(17-7-5-9-23(37)21-39)19-15-29(41)35-27-13-14-28(32-31(27)33(43)25-11-3-4-12-26(25)34(32)44)36-30(42)16-20-38(2)18-8-6-10-24(38)22-40;;/h3-4,11-14,23-24,39-40H,5-10,15-22H2,1-2H3;2*1H
InChIKeySSJYROHAGDLRNV-UHFFFAOYSA-N
XLogP-2.89
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.57
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The IUPAC name of 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (CID 11766124) is 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The canonical SMILES for 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3CO)c3c2C(=O)c2ccccc2C3=O)CCCCC1CO.[I-].[I-].
What is the InChIKey of 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The InChIKey is SSJYROHAGDLRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O6.2HI/c1-37(17-7-5-9-23(37)21-39)19-15-29(41)35-27-13-14-28(32-31(27)33(43)25-11-3-4-12-26(25)34(32)44)36-30(42)16-20-38(2)18-8-6-10-24(38)22-40;;/h3-4,11-14,23-24,39-40H,5-10,15-22H2,1-2H3;2*1H.
What are the key properties of 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide has a molecular weight of 860.57 g/mol, XLogP of -2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]-N-[4-[3-[2-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is sourced from PubChem (CID 11766124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).